2-{2-[2-(benzyloxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 87701
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: O(Cc1ccccc1)CCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCc1ccccc1
• InChI: InChI=1S/C13H20O4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
• InChIKey: KVPHZILZNXDCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(benzyloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(benzyloxy)ethoxy]ethoxy}ethanol
• Synonyms: 2-{2-[2-(Benzyloxy)ethoxy]ethoxy}ethan-1-ol; Triethyleneglycolmonobenzyl ether 97%

Database IDs

• CAS Number: 55489-58-2
• MDL Number: MFCD02093556
• PubChem SID: 162074741
• PubChem CID: 2737322

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0649695
• LogD (pH = 7.4): 1.0649695
• Log P: 1.0649695
• Molar Refractivity: 66.0044 cm^3
• Polarizability: 25.916763 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant